GENERAL INFO

Title: 000046026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -884.446053762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9086 -3.4742 0.5951 9.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.8165 -102.4021 -115.6678 4.4115 3.0192 -2.9915

JOB |

Energies

Energy Value Units
SCF Done: -884.446006815 Eh
Zero-point correction 0.407468 Eh
Thermal correction to Energy 0.430196 Eh
Thermal correction to Enthalpy 0.431140 Eh
Thermal correction to Gibbs Free Energy 0.356045 Eh
Sum of electronic and zero-point Energies -884.038539 Eh
Sum of electronic and thermal Energies -884.015811 Eh
Sum of electronic and thermal Enthalpies -884.014867 Eh
Sum of electronic and thermal Free Energies -884.089962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9646 -3.3309 0.0648 9.5636

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.3592 -101.1194 -116.4765 -1.9594 0.3323 0.1255

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